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Local hardness equalization: Exploiting the ambiguity
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DOI：10.1063/1.2918731.png)
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Abstract
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In the density-functional theory of chemical reactivity, the local hardness is known to be an ambiguous concept. The mathematical structure associated with this problematic situation is elaborated and three common definitions for the local hardness are critically examined: the frontier local hardness [S. K. Ghosh, Chem. Phys. Lett. 172, 77 (1990)], the total local hardness [S. K. Ghosh and M. Berkowitz, J. Chem. Phys. 83, 2976 (1985)], and the unconstrained local hardness [P. W. Ayers and R. G. Parr, J. Am. Chem. Soc. 122, 2010 (2000)]. The frontier local hardness has particularly nice properties: (a) it has smaller norm than most, if not all, other choices of the local hardness and (b) it is unbiased in an information-theoretic sense. For the ground electronic state of a molecular system, the frontier local hardness is equal to the global hardness. For an electronic system in its ground state, both the chemical potential and the frontier local hardness are equalized. The frontier local hardness equalization principle provides a computational approach for designing reagents with desirable chemical reactivity profiles. (C) 2008 American Institute of Physics.
Keywords:
DENSITY-FUNCTIONAL THEORY
MINIMUM POLARIZABILITY PRINCIPLES
NONTOTALLY SYMMETRIC VIBRATIONS
HARD/SOFT ACID/BASE PRINCIPLE
DESCRIBING CHEMICAL-REACTIONS
FRACTIONAL PARTICLE NUMBER
FRONTIER-ELECTRON THEORY
GROUND-STATE ENERGIES
MAXIMUM HARDNESS
FUKUI FUNCTION
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